(4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-N-[2-(4-methoxyphenyl)ethyl]-4-methylhex-4-enamide

• ChemBase ID: 224799
• Molecular Formular: C26H31NO6
• Molecular Mass: 453.52744
• Monoisotopic Mass: 453.21513772
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)NCCc1ccc(cc1)OC)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)NCCc2ccc(cc2)OC)\C)c(O)c2c(c1C)COC2=O
• InChI: InChI=1S/C26H31NO6/c1-16(6-12-22(28)27-14-13-18-7-9-19(31-3)10-8-18)5-11-20-24(29)23-21(15-33-26(23)30)17(2)25(20)32-4/h5,7-10,29H,6,11-15H2,1-4H3,(H,27,28)/b16-5+
• InChIKey: JXVQEQXTSGFUFH-FZSIALSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-N-[2-(4-methoxyphenyl)ethyl]-4-methylhex-4-enamide
• IUPAC Traditional name: (4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-N-[2-(4-methoxyphenyl)ethyl]-4-methylhex-4-enamide

Database IDs

• PubChem SID: 164280709
• PubChem CID: 52905326

CALCULATED PROPERTIES

• Acid pKa: 9.758771
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.799769
• LogD (pH = 7.4): 4.797912
• Log P: 4.7997937
• Molar Refractivity: 127.7831 cm^3
• Polarizability: 48.56074 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds